Study on the sorption mechanism of middle-low temperature sorption thermal storage materials from the microscale simulation: A review

Middle-low temperature sorption thermal storage materials (STSMs), which are widely applied in the waste heat utilization, can overcome the mismatch of thermal energy between supply and consumption. Many researchers have paid more attention to its complicated mechanism, particularly in the chemisorption process. Unlike the scientific experiment, microscale simulation has an immerse advantage of its low costs, high security, and high precision, which exploring the sorption mechanism at a molecular level. In this review, the microscale simulation method and its application in researching the sorption mechanism are summarized. We mainly stuck in three commonly microscale simulation methods: density functional theory, molecular dynamics, and Monte Carlo method. The diffusion, sorption isotherm and sorption heat, sorption dynamics, chemical reaction pathways, and structural stability are comprehensively examined, which illustrating how the interaction between adsorbate and adsorbent influences the properties of kinetics, thermodynamics, chemistry, and structure. Updating the algorithm, developing the multiscale simulation, establishing a database is promising to extend its application range of design the novel STSMs. Furthermore, as a smart bottom-up method for designing materials, combing with experiment, theoretical calculation, and other burgeoning technology will shorten the time cycle from development to market.

Automated summary

Researchers have focused on the sorption mechanism of middle-low temperature sorption thermal storage materials, and found that microscale simulation methods have significant application potential in this field. By using different simulation methods, various properties such as sorption kinetics, thermodynamics, chemistry, and structure can be comprehensively examined, which helps to improve the material design and development cycle.